methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl](thiophen-3-ylmethyl)amine

• ChemBase编号: 721922
• 分子式: C22H28N4OS2
• 平均质量: 428.61392
• 单一同位素质量: 428.17045354
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1cscc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)Cc1ccsc1
• InChI: InChI=1S/C22H28N4OS2/c1-17-6-3-4-7-19(17)16-29-22-24-23-21(26(22)13-20-8-5-10-27-20)14-25(2)12-18-9-11-28-15-18/h3-4,6-7,9,11,15,20H,5,8,10,12-14,16H2,1-2H3
• InChIKey: QUNCMSTUJFWXIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl](thiophen-3-ylmethyl)amine
• IUPAC传统名: methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl](thiophen-3-ylmethyl)amine
• 别名: N-methyl-1-[5-[(2-methylbenzyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8261213
• LogD (pH = 7.4): 4.482604
• Log P: 4.502651
• 摩尔折射率: 123.9037 cm^3
• 极化性: 46.913933 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.81
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9